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PUBCHEM-ZINC04534164
MMsINC code: MMs03130914
Type:
Neutral
Formula:
C
2
9
H
4
0
N
6
O
8
SMILES:
OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)CNC(=O)C1N(CCC1)C(=O)C1N
CCC1)Cc1ccccc1)CO
InChI:
InChI=1/C29H40N6O8/c36-17-21(28(41)35-14-6-11-23(35)29(42)43)33-25(38)20(15-18-7-2-1-3-8-18)32-24(37)16-31-26(39)22-10-5-13-34(22)27(40)19-9-4-12-30-19/h1-3,7-8,19-23,30,36H,4-6,9-17H2,(H,31,39)(H,32,37)(H,33,38)(H,42,43)/t19-,20-,21-,22-,23+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=184.055 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 600.673 g/mol
logS: -3.28816
SlogP: -1.87423
Reactive groups: 0
Topological Properties
Globularity: 0.0321592
Sterimol/B1: 2.24762
Sterimol/B2: 3.82423
Sterimol/B3: 4.55595
Sterimol/B4: 11.5497
Sterimol/L: 23.8816
Surface and Volume Properties
Accessible surface: 936.846
Positive charged surface: 679.377
Negative charged surface: 257.468
Volume: 553.5
Hydrophobic surface: 654.161
Hydrophilic surface: 282.685
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.